MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02754829

Type: Ionized
Formula: C₁₈H₁₃BrNO₂-

SMILES:

Brc1cc(cc2c1nc(cc2C(=O)[O-])-c1ccc(cc1)C)C

InChI:

InChI=1/C18H14BrNO2/c1-10-3-5-12(6-4-10)16-9-14(18(21)22)13-7-11(2)8-15(19)17(13)20-16/h3-9H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9688 kcal/mol

Physical Properties
Molecular Weight: 355.211 g/mol	logS: -6.63668	SlogP: 3.64464	Reactive groups: 0

Topological Properties
Globularity: 0.0148109	Sterimol/B1: 2.56912	Sterimol/B2: 2.87836	Sterimol/B3: 5.21656
Sterimol/B4: 6.21757	Sterimol/L: 16.2035

Surface and Volume Properties
Accessible surface: 547.354	Positive charged surface: 236.867	Negative charged surface: 299.8	Volume: 302.125
Hydrophobic surface: 450.517	Hydrophilic surface: 96.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02754828
PUBCHEM-ZINC01004354